Molecular Properties | |
SMILES: | C[C@@H]1C[C@@H](C(=O)Nc2nncn2C2CC2)c2cc(Cl)ccc2O1 |
MW: | 332.1 |
Fraction sp3: | 0.44 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 69.04 |
cLogP: | 3.16 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
RAL-THA-f8a0f917-3
1.000
JAG-UCB-c61058a9-18
0.625
MIC-UNK-deda7a44-5
0.625
NAU-LAT-8502cac5-2
0.625
JAG-UCB-a3ef7265-20
0.602
JAG-UCB-119787ef-1
0.602
MAT-POS-968e8d9c-1
0.602
ERI-UCB-9c7ec71b-4
0.552
EDG-MED-fe7487f8-11
0.545
JAN-GHE-299e5c7e-3
0.536
EDG-MED-fe7487f8-2
0.528
EDG-MED-4b32601a-1
0.528
EDG-MED-fe7487f8-8
0.517
RAL-THA-5ed3c24e-2
0.517
ERI-UCB-a38d41be-1
0.516
ADA-UCB-b1b30a00-7
0.516
ROB-UNI-569bc02e-1
0.516
RAL-THA-5ed3c24e-1
0.500
ALP-POS-d3acb8cc-1
0.500
EDJ-MED-e4b030d8-3
0.500
ALP-POS-d3acb8cc-2
0.500
MAT-POS-8a69d52e-1
0.500
ALP-POS-d3acb8cc-3
0.500
ALP-POS-d3acb8cc-4
0.500
EDG-MED-fe7487f8-4
0.500
EDJ-MED-e4b030d8-2
0.500
MAT-POS-8a69d52e-2
0.500
MAT-POS-8a69d52e-3
0.500
JAN-GHE-299e5c7e-5
0.495
RAL-THA-5ed3c24e-3
0.494
EDJ-MED-fb79a796-2
0.485
JOH-UNI-d0d90dc1-3
0.484
JAN-GHE-299e5c7e-4
0.479
JAG-UCB-c61058a9-21
0.478
NAU-LAT-8502cac5-3
0.478
JAG-UCB-c61058a9-19
0.477
EDG-MED-fe7487f8-5
0.473
EDJ-MED-fb79a796-1
0.469
EDG-MED-fe7487f8-10
0.467
EDG-MED-a20b5824-1
0.462
JAG-UCB-c61058a9-17
0.462
BRU-THA-a358fbdd-3
0.462
JAG-UCB-c61058a9-32
0.454
BAR-COM-ace1b61b-1
0.453
RAL-THA-6ca1b233-2
0.452
JAG-UCB-c61058a9-34
0.451
ERI-UCB-9c7ec71b-1
0.451
JAN-GHE-f4ca5a00-4
0.451
JOH-UNI-9ad7e798-1
0.451
RAL-THA-6ca1b233-4
0.447
RAL-THA-6ca1b233-3
0.446
JAG-UCB-c61058a9-8
0.446
BAR-COM-ace1b61b-4
0.439
MAT-POS-e478a234-1
0.438
EDG-MED-fe7487f8-3
0.436
RAL-THA-6ca1b233-1
0.436
RAL-THA-f8a0f917-2
0.436
BAR-COM-ace1b61b-2
0.434
BRU-THA-a358fbdd-7
0.433
EDJ-MED-fb79a796-3
0.433
EDG-MED-fe7487f8-1
0.432
EDG-MED-4b32601a-2
0.432
ANT-OPE-3d7cb11b-3
0.432
RAL-THA-f8a0f917-1
0.430
JOH-UNI-04a01eac-1
0.426
RAL-THA-b74298ba-1
0.424
NAU-LAT-8502cac5-5
0.419
BRU-THA-a358fbdd-5
0.419
JAG-UCB-c61058a9-35
0.418
EDJ-MED-2c295496-1
0.418
EDJ-MED-0e996074-1
0.418
EDG-MED-fe7487f8-6
0.417
JAG-UCB-c61058a9-12
0.417
MIK-NEW-9ae4bfeb-1
0.417
BRU-THA-a358fbdd-4
0.417
RAL-THA-b74298ba-3
0.415
EDG-MED-fe7487f8-9
0.415
NAU-LAT-8502cac5-4
0.414
JAG-UCB-c61058a9-37
0.412
JAN-GHE-299e5c7e-1
0.408
ANT-OPE-06da2058-1
0.404
JAN-GHE-f4ca5a00-12
0.402
NAU-LAT-e1818702-1
0.402
JAG-UCB-c61058a9-15
0.402
NAU-LAT-8502cac5-8
0.402
RAL-THA-b74298ba-2
0.402
JOH-UNI-766085ab-1
0.402
BAR-COM-ace1b61b-3
0.402
JAG-UCB-c61058a9-38
0.402
EDG-MED-fe7487f8-14
0.400
ERI-UCB-9c7ec71b-3
0.400
NAU-LAT-e1818702-3
0.400
ANT-OPE-7b52af4b-1
0.396
ADA-UCB-b1b30a00-10
0.390
JAG-UCB-c61058a9-39
0.390
ALP-POS-beec22ab-1
0.390
BAR-COM-df4db19c-1
0.390
JAG-UCB-c61058a9-40
0.390
EDG-MED-fe7487f8-7
0.390
JAN-GHE-f4ca5a00-6
0.389